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qcengine_0.16.0-1_amd64.changes (click to toggle)
Format:1.8
Date:Sun, 30 Aug 2020 17:49:22 +0200
Source:qcengine
Binary:python3-qcengine
Architecture:source all
Version:0.16.0-1
Distribution:unstable
Urgency:medium
Maintainer:Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By:Michael Banck <mbanck@debian.org>
Description:
python3-qcengine - Quantum chemistry program executor and IO standardizer
Changes:
qcengine (0.16.0-1) unstable; urgency=medium

  * Initial upload.
Files:
28ad32d5d7b7b8a19ebfdcc5e30c03bc 2108 python optional qcengine_0.16.0-1.dsc
d216ce83a5a6a5315803fdd191494ee2 223333 python optional qcengine_0.16.0.orig.tar.gz
a6caca651957553c9b102cfa0ffaad51 2160 python optional qcengine_0.16.0-1.debian.tar.xz
773d4d7ce2a9cd113bb8850e95bd8b00 128596 python optional python3-qcengine_0.16.0-1_all.deb
0edddb1b9e586575cb709bc2615ba73f 7266 python optional qcengine_0.16.0-1_amd64.buildinfo
qcengine_0.16.0-1.dsc (click to toggle)
Format:3.0 (quilt)
Source:qcengine
Binary:python3-qcengine
Architecture:all
Version:0.16.0-1
Maintainer:Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders:Michael Banck <mbanck@debian.org>
Homepage:https://github.com/MolSSI/QCEngine
Standards-Version:4.1.3
Vcs-Browser:https://salsa.debian.org/debichem-team/qcengine
Vcs-Git:https://salsa.debian.org/debichem-team/qcengine.git
Build-Depends:debhelper (>=12), dh-python, python3-all (>=3.6), python3-cpuinfo, python3-numpy, python3-setuptools, python3-psutil, python3-pydantic, python3-pytest, python3-pytest-cov, python3-qcelemental (>=0.13.0)
Package-List:python3-qcengine deb python optional arch=all
Files:
d216ce83a5a6a5315803fdd191494ee2 223333 qcengine_0.16.0.orig.tar.gz
a6caca651957553c9b102cfa0ffaad51 2160 qcengine_0.16.0-1.debian.tar.xz
lintian 2.90.0~bpo10+1 check for qcengine_0.16.0-1.dsc (click to toggle)
README.source for qcengine_0.16.0-1.dsc (click to toggle)
No README.source in this package
control file for python3-qcengine_0.16.0-1_all.deb (click to toggle)
Package:python3-qcengine
Source:qcengine
Version:0.16.0-1
Architecture:all
Maintainer:Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size:910
Depends:python3-cpuinfo, python3-psutil, python3-pydantic, python3-qcelemental (>=0.13.0), python3-yaml, python3:any
Section:python
Priority:optional
Homepage:https://github.com/MolSSI/QCEngine
Description:
Quantum chemistry program executor and IO standardizer
 QCEngine provides a wrapper to ingest and produce QCSchema for a variety of
 quantum chemistry programs, most notably Psi4, NWchem, RDKit and Mopac.
 .
 Other supported (possibly proprietary) packages include DFTD3, MOLPRO, MPD2,
 OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem and TorchANI.
lintian 2.90.0~bpo10+1 check for python3-qcengine_0.16.0-1_all.deb (click to toggle)
W: python3-qcengine: initial-upload-closes-no-bugs
W: python3-qcengine: no-manual-page usr/bin/qcengine
contents of python3-qcengine_0.16.0-1_all.deb (click to toggle)
drwxr-xr-x root/root         0 2020-08-30 15:49 ./
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/bin/
-rwxr-xr-x root/root       975 2020-08-30 15:49 ./usr/bin/qcengine
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/
-rw-r--r-- root/root       601 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/__init__.py
-rw-r--r-- root/root        41 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/__main__.py
-rw-r--r-- root/root       463 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/_version.py
-rw-r--r-- root/root      5178 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/cli.py
-rw-r--r-- root/root      5113 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/compute.py
-rw-r--r-- root/root     11466 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/config.py
-rw-r--r-- root/root      1684 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/exceptions.py
-rw-r--r-- root/root      1341 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/extras.py
-rw-r--r-- root/root     15538 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/mdi_server.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/procedures/
-rw-r--r-- root/root       100 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/procedures/__init__.py
-rw-r--r-- root/root      1519 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/procedures/base.py
-rw-r--r-- root/root      3656 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/procedures/berny.py
-rw-r--r-- root/root      2111 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/procedures/geometric.py
-rw-r--r-- root/root      1793 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/procedures/model.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/programs/
-rw-r--r-- root/root       146 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/__init__.py
-rw-r--r-- root/root      3065 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/base.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/programs/cfour/
-rw-r--r-- root/root        33 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/cfour/__init__.py
-rw-r--r-- root/root      1243 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/cfour/germinate.py
-rw-r--r-- root/root     39744 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/cfour/harvester.py
-rw-r--r-- root/root      1995 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/cfour/keywords.py
-rw-r--r-- root/root      6169 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/cfour/runner.py
-rw-r--r-- root/root     14384 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/dftd3.py
-rw-r--r-- root/root     62626 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/empirical_dispersion_resources.py
-rw-r--r-- root/root     20376 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/entos.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/programs/gamess/
-rw-r--r-- root/root        34 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/gamess/__init__.py
-rw-r--r-- root/root       787 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/gamess/germinate.py
-rw-r--r-- root/root     19256 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/gamess/harvester.py
-rw-r--r-- root/root      1381 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/gamess/keywords.py
-rw-r--r-- root/root      6320 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/gamess/runner.py
-rw-r--r-- root/root      2093 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/model.py
-rw-r--r-- root/root     21911 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/molpro.py
-rw-r--r-- root/root      9662 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/mopac.py
-rw-r--r-- root/root      8910 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/mp2d.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/programs/nwchem/
-rw-r--r-- root/root        34 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/nwchem/__init__.py
-rw-r--r-- root/root      4198 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/nwchem/germinate.py
-rw-r--r-- root/root     42983 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/nwchem/harvester.py
-rw-r--r-- root/root      2975 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/nwchem/keywords.py
-rw-r--r-- root/root     10110 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/nwchem/runner.py
-rw-r--r-- root/root     11476 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/openmm.py
-rw-r--r-- root/root     10996 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/psi4.py
-rw-r--r-- root/root     24317 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/qchem.py
-rw-r--r-- root/root     14564 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/qcvar_identities_resources.py
-rw-r--r-- root/root      4536 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/rdkit.py
-rw-r--r-- root/root      8136 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/terachem.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/programs/tests/
-rw-r--r-- root/root         0 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/__init__.py
-rw-r--r-- root/root     22062 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/standard_suite_contracts.py
-rw-r--r-- root/root    166604 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/standard_suite_ref.py
-rw-r--r-- root/root      6369 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/standard_suite_runner.py
-rw-r--r-- root/root     52872 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_dftd3_mp2d.py
-rw-r--r-- root/root      2309 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_entos.py
-rw-r--r-- root/root      1894 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_molpro.py
-rw-r--r-- root/root     11690 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_nwchem.py
-rw-r--r-- root/root     11938 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_programs.py
-rw-r--r-- root/root      5540 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_qchem.py
-rw-r--r-- root/root     29920 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_standard_suite.py
-rw-r--r-- root/root      3995 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_standard_suite_ccsd(t).py
-rw-r--r-- root/root      5816 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_standard_suite_hf.py
-rw-r--r-- root/root      1973 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_terachem.py
-rw-r--r-- root/root      2576 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_turbomole.py
-rw-r--r-- root/root     16866 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/tests/test_xtb.py
-rw-r--r-- root/root      6564 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/torchani.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/programs/turbomole/
-rw-r--r-- root/root        37 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/turbomole/__init__.py
-rw-r--r-- root/root      7556 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/turbomole/define.py
-rw-r--r-- root/root      2975 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/turbomole/harvester.py
-rw-r--r-- root/root      1431 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/turbomole/methods.py
-rw-r--r-- root/root      7245 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/turbomole/runner.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/programs/util/
-rw-r--r-- root/root       222 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/util/__init__.py
-rw-r--r-- root/root      2333 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/util/ao_reordering.py
-rw-r--r-- root/root      1254 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/util/hessparse.py
-rw-r--r-- root/root      4951 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/util/pdict.py
-rw-r--r-- root/root      2217 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/programs/xtb.py
-rw-r--r-- root/root      8490 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/stock_mols.py
-rw-r--r-- root/root      6040 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/testing.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine/tests/
-rw-r--r-- root/root        63 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/__init__.py
-rw-r--r-- root/root      3293 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/test_cli.py
-rw-r--r-- root/root      7508 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/test_config.py
-rw-r--r-- root/root      2935 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/test_harness_canonical.py
-rw-r--r-- root/root      3077 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/test_mdi.py
-rw-r--r-- root/root      8279 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/test_procedures.py
-rw-r--r-- root/root      1314 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/test_program_utils.py
-rw-r--r-- root/root      2421 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/tests/test_utils.py
-rw-r--r-- root/root       137 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/units.py
-rw-r--r-- root/root     20384 2020-08-19 22:57 ./usr/lib/python3/dist-packages/qcengine/util.py
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine-0+unknown.egg-info/
-rw-r--r-- root/root      3538 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine-0+unknown.egg-info/PKG-INFO
-rw-r--r-- root/root         1 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine-0+unknown.egg-info/dependency_links.txt
-rw-r--r-- root/root        48 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine-0+unknown.egg-info/entry_points.txt
-rw-r--r-- root/root         1 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine-0+unknown.egg-info/not-zip-safe
-rw-r--r-- root/root       112 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine-0+unknown.egg-info/requires.txt
-rw-r--r-- root/root         9 2020-08-30 15:49 ./usr/lib/python3/dist-packages/qcengine-0+unknown.egg-info/top_level.txt
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/share/
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/share/doc/
drwxr-xr-x root/root         0 2020-08-30 15:49 ./usr/share/doc/python3-qcengine/
-rw-r--r-- root/root       143 2020-08-30 15:49 ./usr/share/doc/python3-qcengine/changelog.Debian.gz
-rw-r--r-- root/root      1793 2020-08-30 11:55 ./usr/share/doc/python3-qcengine/copyright

Timestamp: 30.08.2020 / 17:01:06 (UTC)